search

girke-lab / chemmine-ei

GNU General Public License v3.0
1 stars 0 forks source link

phycochemical descriptors from OpenBabel #39

Closed khoran closed 11 years ago

khoran commented 11 years ago

Phycochemical descriptor function; first provide access to basic obprop functionality then add NHA, NHD and NRB via SMARTS as in pybel.

khoran commented 11 years ago

added genDescriptors function. Returns the following descriptors: 'abonds', 'atoms', 'bonds', 'dbonds', 'HBA1', 'HBA2', 'HBD', 'logP', 'MR', 'MW', 'nF', 'sbonds', 'tbonds', 'TPSA',

khoran commented 11 years ago

propOB may be a good name for this. We want it to operate on an SDFset object directly and the output should be returned in a data frame for one to any number of compounds, so that it blends in with similar molecular property functions, like the ones documented here: http://manuals.bioinformatics.ucr.edu/home/chemminer#TOC-Molecular-Property-Functions-Physicochemical-Descriptors-